5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine

• ChemBase编号: 654530
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(CC(Oc2c(cccc2C)C)C1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C18H23N3O2/c1-13-5-4-6-14(2)18(13)23-16-10-21(11-16)9-15-7-19-17(12-22-3)20-8-15/h4-8,16H,9-12H2,1-3H3
• InChIKey: WABJJOQZLFLYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine
• IUPAC传统名: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]methyl}-2-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3419552
• LogD (pH = 7.4): 2.7343652
• Log P: 2.742576
• 摩尔折射率: 90.6786 cm^3
• 极化性: 34.872025 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.84
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6